2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid

C13H12BrNO2S — CID 97179354

IUPAC2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc2c(C)cc(Br)cc12
InChIInChI=1S/C13H12BrNO2S/c1-7-4-11(18-6-12(16)17)15-13-8(2)3-9(14)5-10(7)13/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeySVBINALREQODSM-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.79
Rot. Bonds3

About 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid

2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid (PubChem CID 97179354) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid
PubChem CID97179354
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc2c(C)cc(Br)cc12
InChIInChI=1S/C13H12BrNO2S/c1-7-4-11(18-6-12(16)17)15-13-8(2)3-9(14)5-10(7)13/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeySVBINALREQODSM-UHFFFAOYSA-N
XLogP3.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
CID 686722
2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 860358
2-(4-methyl-6-propan-2-ylquinolin-2-yl)sulfanylacetic acid
CID 43840423
1-piperidin-1-yl-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
CID 860360
N-[(2S)-butan-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 2582039
N-(4-acetamidophenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 40605922
6-bromo-1,4-dimethylbenzimidazole-2-carboxylic acid
CID 84641063
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-(2-methyl-6-propylpyrimidin-4-yl)sulfanylacetic acid
CID 94077073
N-naphthalen-2-yl-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 40612518
6-bromo-2,4-dimethylbenzimidazole-1-carboxylic acid
CID 123767002
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573962

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid (CID 97179354) is 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid is Cc1cc(SCC(=O)O)nc2c(C)cc(Br)cc12.
What is the InChIKey of 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
The InChIKey is SVBINALREQODSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-7-4-11(18-6-12(16)17)15-13-8(2)3-9(14)5-10(7)13/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid has a molecular weight of 326.22 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 97179354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).